REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 G N 2.910 111.767 108.800 0.094 0.000 2.756 2 G HA2 0.011 3.971 3.960 0.001 0.000 0.678 2 G HA3 0.011 3.971 3.960 0.001 0.000 0.678 2 G C -3.122 171.895 174.900 0.194 0.000 1.349 2 G CA -0.854 44.330 45.100 0.141 0.000 0.847 2 G HN 0.574 nan 8.290 nan 0.000 0.548 3 P HA 0.442 nan 4.420 nan 0.000 0.281 3 P C -0.661 176.824 177.300 0.308 0.000 1.281 3 P CA -0.885 62.392 63.100 0.295 0.000 0.811 3 P CB 0.795 32.717 31.700 0.370 0.000 1.154 4 N N 1.422 120.260 118.700 0.229 0.000 2.415 4 N HA 0.100 4.840 4.740 0.001 0.000 0.246 4 N C -1.561 173.965 175.510 0.027 0.000 1.078 4 N CA -2.266 50.853 53.050 0.115 0.000 0.942 4 N CB 0.311 38.850 38.487 0.088 0.000 1.140 4 N HN 0.127 nan 8.380 nan 0.000 0.501 5 P HA -0.165 nan 4.420 nan 0.000 0.223 5 P C 0.962 178.036 177.300 -0.376 0.000 1.140 5 P CA 1.136 63.723 63.100 -0.854 0.000 0.783 5 P CB 0.225 31.182 31.700 -1.238 0.000 0.759 6 M N -1.753 117.766 119.600 -0.136 0.000 2.502 6 M HA 0.075 4.555 4.480 0.001 0.000 0.243 6 M C 0.946 177.272 176.300 0.042 0.000 1.130 6 M CA 0.339 55.610 55.300 -0.050 0.000 1.055 6 M CB -0.330 32.249 32.600 -0.035 0.000 1.457 6 M HN -0.086 nan 8.290 nan 0.000 0.488 7 K N 1.350 121.825 120.400 0.125 0.000 2.312 7 K HA 0.215 4.535 4.320 0.001 0.000 0.287 7 K C 0.969 177.662 176.600 0.156 0.000 1.062 7 K CA -0.154 56.222 56.287 0.149 0.000 0.934 7 K CB 1.354 33.955 32.500 0.169 0.000 1.027 7 K HN 0.154 nan 8.250 nan 0.000 0.478 8 M N 2.319 121.954 119.600 0.058 0.000 2.065 8 M HA -0.190 4.290 4.480 0.001 0.000 0.259 8 M C -0.052 176.032 176.300 -0.360 0.000 1.069 8 M CA 1.872 57.100 55.300 -0.121 0.000 1.110 8 M CB 0.030 32.552 32.600 -0.131 0.000 1.328 8 M HN 0.476 nan 8.290 nan 0.000 0.405 9 Y N -0.419 119.878 120.300 -0.005 0.000 2.721 9 Y HA 0.230 4.781 4.550 0.001 0.000 0.328 9 Y C -1.651 174.187 175.900 -0.103 0.000 1.003 9 Y CA -2.303 55.754 58.100 -0.073 0.000 1.275 9 Y CB -0.031 38.406 38.460 -0.038 0.000 1.097 9 Y HN 0.149 nan 8.280 nan 0.000 0.514 10 P HA -0.120 nan 4.420 nan 0.000 0.218 10 P C 0.201 177.455 177.300 -0.076 0.000 1.149 10 P CA 1.275 64.284 63.100 -0.153 0.000 0.817 10 P CB 0.823 32.189 31.700 -0.557 0.000 0.785 11 I N 0.678 121.189 120.570 -0.099 0.000 2.428 11 I HA 0.124 4.295 4.170 0.001 0.000 0.289 11 I C 0.951 177.061 176.117 -0.013 0.000 1.019 11 I CA -0.836 60.430 61.300 -0.057 0.000 1.351 11 I CB 0.621 38.569 38.000 -0.086 0.000 1.412 11 I HN -0.217 nan 8.210 nan 0.000 0.513 12 E N 3.952 124.146 120.200 -0.011 0.000 2.360 12 E HA 0.117 4.468 4.350 0.001 0.000 0.269 12 E C 0.672 177.260 176.600 -0.019 0.000 1.022 12 E CA 0.297 56.693 56.400 -0.007 0.000 0.887 12 E CB 0.889 30.586 29.700 -0.004 0.000 0.990 12 E HN 0.861 nan 8.360 nan 0.000 0.426 13 G N 4.009 112.792 108.800 -0.028 0.000 2.386 13 G HA2 -0.289 3.671 3.960 0.001 0.000 0.295 13 G HA3 -0.289 3.671 3.960 0.001 0.000 0.295 13 G C 0.079 174.955 174.900 -0.039 0.000 0.979 13 G CA 0.748 45.824 45.100 -0.039 0.000 1.193 13 G HN 0.479 nan 8.290 nan 0.000 0.508 14 N N -0.920 117.754 118.700 -0.043 0.000 2.932 14 N HA 0.390 5.131 4.740 0.001 0.000 0.242 14 N C 0.562 176.070 175.510 -0.004 0.000 1.351 14 N CA 0.382 53.417 53.050 -0.025 0.000 0.785 14 N CB 0.290 38.766 38.487 -0.019 0.000 1.501 14 N HN 0.607 nan 8.380 nan 0.000 0.584 15 K N 0.529 120.883 120.400 -0.077 0.000 2.551 15 K HA 0.119 4.440 4.320 0.001 0.000 0.204 15 K C 1.347 178.032 176.600 0.142 0.000 1.033 15 K CA 0.643 56.816 56.287 -0.189 0.000 1.187 15 K CB -0.142 32.125 32.500 -0.389 0.000 0.900 15 K HN 0.552 nan 8.250 nan 0.000 0.499 16 S N -1.210 114.573 115.700 0.138 0.000 2.527 16 S HA 0.156 4.627 4.470 0.001 0.000 0.227 16 S C 0.551 175.194 174.600 0.071 0.000 1.059 16 S CA 0.296 58.559 58.200 0.106 0.000 0.919 16 S CB 0.230 63.445 63.200 0.024 0.000 0.805 16 S HN 0.165 nan 8.310 nan 0.000 0.500 17 V N 4.183 124.127 119.914 0.050 0.000 2.465 17 V HA 0.496 4.616 4.120 0.001 0.000 0.279 17 V C -0.402 175.651 176.094 -0.068 0.000 1.045 17 V CA -0.472 61.815 62.300 -0.022 0.000 0.938 17 V CB 1.075 32.822 31.823 -0.127 0.000 0.986 17 V HN 0.683 nan 8.190 nan 0.000 0.467 18 Q N 4.306 124.056 119.800 -0.084 0.000 2.315 18 Q HA 0.516 4.856 4.340 0.001 0.000 0.273 18 Q C -1.505 174.453 176.000 -0.069 0.000 1.053 18 Q CA -0.750 54.918 55.803 -0.226 0.000 0.817 18 Q CB 1.961 30.527 28.738 -0.288 0.000 1.326 18 Q HN 0.515 nan 8.270 nan 0.000 0.423 19 F N 2.199 122.099 119.950 -0.084 0.000 2.456 19 F HA 0.196 4.723 4.527 0.001 0.000 0.358 19 F C 1.319 177.073 175.800 -0.077 0.000 1.095 19 F CA -0.571 57.394 58.000 -0.057 0.000 1.216 19 F CB 0.882 39.821 39.000 -0.103 0.000 1.125 19 F HN 0.567 nan 8.300 nan 0.000 0.549 20 I N 2.673 123.337 120.570 0.156 0.000 2.500 20 I HA -0.183 3.987 4.170 0.001 0.000 0.252 20 I C 2.410 178.547 176.117 0.034 0.000 1.142 20 I CA 0.640 61.981 61.300 0.069 0.000 1.451 20 I CB -0.340 37.674 38.000 0.023 0.000 1.093 20 I HN 0.617 nan 8.210 nan 0.000 0.430 21 K N 1.759 122.146 120.400 -0.021 0.000 2.020 21 K HA -0.182 4.139 4.320 0.001 0.000 0.212 21 K C -0.480 176.102 176.600 -0.030 0.000 1.050 21 K CA 1.933 58.188 56.287 -0.054 0.000 0.929 21 K CB -1.098 31.322 32.500 -0.134 0.000 0.714 21 K HN 0.164 nan 8.250 nan 0.000 0.443 22 P HA -0.189 nan 4.420 nan 0.000 0.215 22 P C 1.699 178.999 177.300 0.001 0.000 1.157 22 P CA 1.578 64.671 63.100 -0.012 0.000 0.874 22 P CB -0.218 31.484 31.700 0.003 0.000 0.790 23 I N -0.781 119.794 120.570 0.009 0.000 2.113 23 I HA -0.204 3.966 4.170 0.001 0.000 0.238 23 I C 2.531 178.661 176.117 0.021 0.000 1.070 23 I CA 1.501 62.812 61.300 0.018 0.000 1.332 23 I CB -0.804 37.215 38.000 0.032 0.000 1.044 23 I HN -0.145 nan 8.210 nan 0.000 0.402 24 L N 0.611 121.851 121.223 0.029 0.000 2.492 24 L HA -0.059 4.281 4.340 0.001 0.000 0.223 24 L C 2.988 179.862 176.870 0.007 0.000 1.132 24 L CA 0.787 55.639 54.840 0.020 0.000 0.850 24 L CB -0.996 41.086 42.059 0.038 0.000 0.966 24 L HN 0.328 nan 8.230 nan 0.000 0.454 25 E N 1.225 121.425 120.200 -0.000 0.000 2.160 25 E HA -0.227 4.124 4.350 0.001 0.000 0.195 25 E C 2.115 178.713 176.600 -0.003 0.000 0.991 25 E CA 1.547 57.942 56.400 -0.007 0.000 0.810 25 E CB -0.744 28.947 29.700 -0.015 0.000 0.742 25 E HN 0.561 nan 8.360 nan 0.000 0.466 26 K N 0.323 120.723 120.400 -0.000 0.000 2.743 26 K HA 0.531 4.851 4.320 0.001 0.000 0.219 26 K C 0.398 176.996 176.600 -0.004 0.000 1.003 26 K CA 0.432 56.719 56.287 -0.001 0.000 1.156 26 K CB -0.947 31.555 32.500 0.004 0.000 0.932 26 K HN 0.467 nan 8.250 nan 0.000 0.490 27 L N -0.242 120.979 121.223 -0.004 0.000 2.388 27 L HA 0.378 4.719 4.340 0.001 0.000 0.264 27 L C -0.211 176.652 176.870 -0.012 0.000 0.998 27 L CA -1.020 53.816 54.840 -0.007 0.000 0.817 27 L CB 2.556 44.617 42.059 0.003 0.000 1.338 27 L HN 0.298 nan 8.230 nan 0.000 0.414 28 E N 2.135 122.313 120.200 -0.036 0.000 2.316 28 E HA 0.069 4.420 4.350 0.001 0.000 0.275 28 E C -0.419 176.145 176.600 -0.060 0.000 1.029 28 E CA -0.044 56.324 56.400 -0.053 0.000 0.871 28 E CB 0.411 30.064 29.700 -0.078 0.000 1.022 28 E HN 0.502 nan 8.360 nan 0.000 0.418 29 N N 1.374 120.063 118.700 -0.019 0.000 2.754 29 N HA -0.157 4.583 4.740 0.001 0.000 0.248 29 N C -1.599 173.986 175.510 0.124 0.000 1.093 29 N CA 0.585 53.653 53.050 0.030 0.000 0.699 29 N CB -1.051 37.427 38.487 -0.016 0.000 1.016 29 N HN 0.129 nan 8.380 nan 0.000 0.552 30 V N 0.106 120.063 119.914 0.071 0.000 2.686 30 V HA 0.404 4.525 4.120 0.001 0.000 0.306 30 V C -0.130 175.975 176.094 0.018 0.000 1.065 30 V CA -0.654 61.682 62.300 0.059 0.000 0.894 30 V CB 2.562 34.419 31.823 0.057 0.000 1.004 30 V HN 0.085 nan 8.190 nan 0.000 0.424 31 E N 3.035 123.237 120.200 0.003 0.000 2.218 31 E HA 0.660 5.010 4.350 0.001 0.000 0.263 31 E C -1.455 175.131 176.600 -0.023 0.000 0.879 31 E CA -0.439 55.954 56.400 -0.011 0.000 0.762 31 E CB 2.633 32.325 29.700 -0.013 0.000 1.166 31 E HN 0.429 nan 8.360 nan 0.000 0.415 32 V N 1.983 121.878 119.914 -0.031 0.000 2.715 32 V HA 0.582 4.702 4.120 0.001 0.000 0.310 32 V C 0.728 176.775 176.094 -0.078 0.000 1.054 32 V CA -0.727 61.547 62.300 -0.045 0.000 0.928 32 V CB 1.973 33.779 31.823 -0.027 0.000 1.007 32 V HN 0.777 nan 8.190 nan 0.000 0.437 33 G N 1.453 110.191 108.800 -0.103 0.000 2.621 33 G HA2 0.343 4.303 3.960 0.001 0.000 0.271 33 G HA3 0.343 4.303 3.960 0.001 0.000 0.271 33 G C 0.600 175.372 174.900 -0.214 0.000 1.236 33 G CA -0.171 44.847 45.100 -0.137 0.000 0.958 33 G HN 0.718 nan 8.290 nan 0.000 0.512 34 E N -0.416 119.612 120.200 -0.286 0.000 2.008 34 E HA -0.104 4.246 4.350 0.001 0.000 0.191 34 E C 1.739 177.830 176.600 -0.848 0.000 0.986 34 E CA 1.347 57.432 56.400 -0.525 0.000 0.807 34 E CB -0.320 29.076 29.700 -0.507 0.000 0.766 34 E HN 0.597 nan 8.360 nan 0.000 0.450 35 Y N 1.770 121.607 120.300 -0.772 0.000 2.466 35 Y HA 0.165 4.716 4.550 0.001 0.000 0.272 35 Y C 0.750 176.508 175.900 -0.237 0.000 1.169 35 Y CA -0.172 57.472 58.100 -0.759 0.000 1.285 35 Y CB 0.249 38.164 38.460 -0.907 0.000 1.078 35 Y HN -0.212 nan 8.280 nan 0.000 0.523 36 S N 1.500 117.137 115.700 -0.105 0.000 2.544 36 S HA 0.057 4.528 4.470 0.001 0.000 0.290 36 S C -0.452 174.286 174.600 0.230 0.000 1.276 36 S CA -0.150 58.082 58.200 0.053 0.000 1.075 36 S CB -0.484 62.678 63.200 -0.063 0.000 0.849 36 S HN 0.445 nan 8.310 nan 0.000 0.494 37 Y N 1.471 121.846 120.300 0.125 0.000 2.630 37 Y HA 0.772 5.323 4.550 0.001 0.000 0.337 37 Y C -1.143 174.756 175.900 -0.001 0.000 1.051 37 Y CA -1.743 56.423 58.100 0.110 0.000 1.121 37 Y CB 0.993 39.510 38.460 0.096 0.000 1.299 37 Y HN 0.514 nan 8.280 nan 0.000 0.498 38 Y N 1.774 121.975 120.300 -0.165 0.000 2.354 38 Y HA 0.368 4.919 4.550 0.001 0.000 0.330 38 Y C -1.506 174.370 175.900 -0.040 0.000 1.011 38 Y CA -1.692 56.192 58.100 -0.359 0.000 1.099 38 Y CB 1.471 39.590 38.460 -0.567 0.000 1.179 38 Y HN 0.829 nan 8.280 nan 0.000 0.442 39 D N 4.280 124.352 120.400 -0.548 0.000 2.393 39 D HA 0.125 4.766 4.640 0.001 0.000 0.232 39 D C -0.226 175.619 176.300 -0.759 0.000 1.192 39 D CA 0.478 54.249 54.000 -0.382 0.000 0.882 39 D CB 0.792 41.543 40.800 -0.082 0.000 1.038 39 D HN 0.504 nan 8.370 nan 0.000 0.499 40 S N 3.057 118.409 115.700 -0.579 0.000 2.558 40 S HA -0.090 4.380 4.470 0.001 0.000 0.293 40 S C 1.248 175.749 174.600 -0.165 0.000 1.292 40 S CA 0.011 57.998 58.200 -0.355 0.000 1.063 40 S CB 0.575 63.752 63.200 -0.038 0.000 0.831 40 S HN 0.593 nan 8.310 nan 0.000 0.499 41 K N 3.135 123.504 120.400 -0.051 0.000 2.323 41 K HA 0.215 4.536 4.320 0.001 0.000 0.197 41 K C 0.656 177.274 176.600 0.029 0.000 1.043 41 K CA 0.764 57.055 56.287 0.007 0.000 0.997 41 K CB 0.190 32.726 32.500 0.061 0.000 0.807 41 K HN 0.540 nan 8.250 nan 0.000 0.497 42 N N -1.372 117.357 118.700 0.049 0.000 2.127 42 N HA 0.112 4.852 4.740 0.001 0.000 0.229 42 N C -0.092 175.451 175.510 0.055 0.000 1.374 42 N CA 0.732 53.809 53.050 0.045 0.000 0.763 42 N CB 1.657 40.172 38.487 0.047 0.000 1.269 42 N HN 0.334 nan 8.380 nan 0.000 0.516 43 G N 1.190 110.034 108.800 0.072 0.000 2.313 43 G HA2 -0.265 3.695 3.960 0.001 0.000 0.215 43 G HA3 -0.265 3.695 3.960 0.001 0.000 0.215 43 G C 0.010 174.993 174.900 0.139 0.000 1.023 43 G CA 0.208 45.362 45.100 0.090 0.000 0.626 43 G HN 0.389 nan 8.290 nan 0.000 0.503 44 E N 2.513 122.798 120.200 0.143 0.000 2.492 44 E HA 0.290 4.641 4.350 0.001 0.000 0.266 44 E C 0.409 177.159 176.600 0.250 0.000 1.047 44 E CA 1.029 57.528 56.400 0.165 0.000 0.968 44 E CB -0.078 29.709 29.700 0.145 0.000 0.960 44 E HN 0.813 nan 8.360 nan 0.000 0.452 45 T N 0.209 114.885 114.554 0.203 0.000 2.922 45 T HA 0.239 4.589 4.350 0.001 0.000 0.285 45 T C 0.762 175.574 174.700 0.188 0.000 1.005 45 T CA -0.796 61.439 62.100 0.225 0.000 1.061 45 T CB 0.537 69.492 68.868 0.145 0.000 1.007 45 T HN 0.413 nan 8.240 nan 0.000 0.502 46 F N 2.206 122.129 119.950 -0.045 0.000 2.192 46 F HA -0.139 4.388 4.527 0.001 0.000 0.301 46 F C 2.212 177.865 175.800 -0.244 0.000 1.079 46 F CA 1.745 59.522 58.000 -0.372 0.000 1.303 46 F CB -0.510 38.212 39.000 -0.464 0.000 1.024 46 F HN 0.826 nan 8.300 nan 0.000 0.494 47 D N -0.094 120.222 120.400 -0.139 0.000 2.265 47 D HA -0.230 4.410 4.640 0.001 0.000 0.208 47 D C 1.299 177.454 176.300 -0.242 0.000 0.977 47 D CA 1.126 55.006 54.000 -0.200 0.000 0.871 47 D CB -0.607 40.148 40.800 -0.074 0.000 0.925 47 D HN 0.355 nan 8.370 nan 0.000 0.485 48 K N -0.268 120.016 120.400 -0.193 0.000 2.487 48 K HA 0.038 4.358 4.320 0.001 0.000 0.192 48 K C 1.469 177.925 176.600 -0.240 0.000 1.027 48 K CA 0.166 56.355 56.287 -0.164 0.000 1.054 48 K CB 0.323 32.783 32.500 -0.068 0.000 0.824 48 K HN 0.151 nan 8.250 nan 0.000 0.510 49 Q N 0.419 119.967 119.800 -0.420 0.000 2.319 49 Q HA 0.192 4.532 4.340 0.001 0.000 0.202 49 Q C 0.532 176.219 176.000 -0.521 0.000 0.896 49 Q CA 0.277 55.799 55.803 -0.468 0.000 0.942 49 Q CB 0.644 28.999 28.738 -0.638 0.000 1.083 49 Q HN 0.285 nan 8.270 nan 0.000 0.510 50 I N 2.176 122.436 120.570 -0.517 0.000 2.297 50 I HA 0.271 4.441 4.170 0.001 0.000 0.291 50 I C -0.096 175.810 176.117 -0.352 0.000 1.033 50 I CA -0.343 60.697 61.300 -0.433 0.000 1.253 50 I CB 0.438 38.200 38.000 -0.396 0.000 1.396 50 I HN -0.132 nan 8.210 nan 0.000 0.476 51 L N 6.456 127.452 121.223 -0.378 0.000 2.334 51 L HA 0.435 4.776 4.340 0.001 0.000 0.272 51 L C -0.388 176.159 176.870 -0.539 0.000 1.020 51 L CA -0.993 53.514 54.840 -0.555 0.000 0.812 51 L CB 0.809 42.429 42.059 -0.732 0.000 1.264 51 L HN 0.506 nan 8.230 nan 0.000 0.439 52 Y N 0.173 120.327 120.300 -0.243 0.000 3.168 52 Y HA -0.286 4.264 4.550 0.001 0.000 0.207 52 Y C 0.293 175.768 175.900 -0.709 0.000 1.280 52 Y CA 0.256 58.039 58.100 -0.528 0.000 1.235 52 Y CB -2.025 36.256 38.460 -0.297 0.000 1.370 52 Y HN 0.569 nan 8.280 nan 0.000 0.537 53 H N 0.767 119.449 119.070 -0.646 0.000 2.673 53 H HA 0.406 4.963 4.556 0.001 0.000 0.293 53 H C -0.849 174.272 175.328 -0.344 0.000 1.065 53 H CA -0.788 55.002 56.048 -0.431 0.000 1.236 53 H CB 0.398 30.020 29.762 -0.235 0.000 1.389 53 H HN 0.315 nan 8.280 nan 0.000 0.481 54 Y N 5.918 126.218 120.300 0.002 0.000 2.328 54 Y HA 0.198 4.748 4.550 0.001 0.000 0.333 54 Y C -1.619 174.197 175.900 -0.141 0.000 0.958 54 Y CA -2.523 55.534 58.100 -0.073 0.000 1.167 54 Y CB 1.323 39.777 38.460 -0.010 0.000 1.151 54 Y HN 0.623 nan 8.280 nan 0.000 0.470 55 P HA -0.282 nan 4.420 nan 0.000 0.217 55 P C 1.584 178.874 177.300 -0.017 0.000 1.151 55 P CA 1.534 64.579 63.100 -0.092 0.000 0.849 55 P CB 0.498 32.153 31.700 -0.076 0.000 0.787 56 I N -1.157 119.430 120.570 0.029 0.000 2.423 56 I HA -0.199 3.971 4.170 0.001 0.000 0.254 56 I C 1.943 178.084 176.117 0.041 0.000 1.151 56 I CA 1.156 62.472 61.300 0.027 0.000 1.421 56 I CB -0.125 37.887 38.000 0.020 0.000 1.079 56 I HN -0.136 nan 8.210 nan 0.000 0.431 57 L N -0.185 121.080 121.223 0.071 0.000 2.509 57 L HA 0.020 4.361 4.340 0.001 0.000 0.222 57 L C 0.950 177.847 176.870 0.046 0.000 1.123 57 L CA 0.325 55.206 54.840 0.068 0.000 0.856 57 L CB -0.496 41.627 42.059 0.105 0.000 0.985 57 L HN 0.332 nan 8.230 nan 0.000 0.456 58 N N 0.578 119.295 118.700 0.029 0.000 2.714 58 N HA -0.171 4.570 4.740 0.001 0.000 0.250 58 N C -0.572 174.966 175.510 0.046 0.000 1.117 58 N CA 0.955 54.019 53.050 0.023 0.000 0.719 58 N CB -0.830 37.667 38.487 0.016 0.000 1.081 58 N HN 0.534 nan 8.380 nan 0.000 0.557 59 D N -0.252 120.198 120.400 0.082 0.000 2.264 59 D HA 0.293 4.933 4.640 0.001 0.000 0.250 59 D C 0.089 176.495 176.300 0.177 0.000 1.113 59 D CA 0.016 54.071 54.000 0.093 0.000 0.871 59 D CB 0.979 41.824 40.800 0.075 0.000 1.167 59 D HN 0.206 nan 8.370 nan 0.000 0.447 60 K N 0.854 121.314 120.400 0.101 0.000 2.166 60 K HA 0.610 4.931 4.320 0.001 0.000 0.245 60 K C -0.744 175.864 176.600 0.013 0.000 0.967 60 K CA -1.261 55.090 56.287 0.106 0.000 0.863 60 K CB 1.920 34.452 32.500 0.054 0.000 1.107 60 K HN 0.332 nan 8.250 nan 0.000 0.436 61 L N 1.157 122.374 121.223 -0.010 0.000 2.381 61 L HA 0.430 4.770 4.340 0.001 0.000 0.274 61 L C -1.629 175.216 176.870 -0.042 0.000 0.988 61 L CA -0.180 54.608 54.840 -0.085 0.000 0.824 61 L CB 1.365 43.304 42.059 -0.201 0.000 1.263 61 L HN 0.506 nan 8.230 nan 0.000 0.410 62 K N 6.110 126.482 120.400 -0.047 0.000 2.427 62 K HA 0.735 5.055 4.320 0.001 0.000 0.252 62 K C -1.438 175.129 176.600 -0.054 0.000 0.931 62 K CA -0.446 55.816 56.287 -0.041 0.000 0.793 62 K CB 2.529 35.007 32.500 -0.036 0.000 1.211 62 K HN 0.539 nan 8.250 nan 0.000 0.426 63 I N 1.634 122.171 120.570 -0.056 0.000 2.499 63 I HA 0.310 4.481 4.170 0.001 0.000 0.288 63 I C 0.696 176.752 176.117 -0.102 0.000 1.048 63 I CA -0.839 60.417 61.300 -0.073 0.000 1.062 63 I CB 2.085 40.059 38.000 -0.045 0.000 1.238 63 I HN 0.776 nan 8.210 nan 0.000 0.426 64 G N 5.553 114.264 108.800 -0.148 0.000 2.447 64 G HA2 0.241 4.202 3.960 0.001 0.000 0.269 64 G HA3 0.241 4.202 3.960 0.001 0.000 0.269 64 G C -0.274 174.523 174.900 -0.171 0.000 1.455 64 G CA -0.351 44.631 45.100 -0.196 0.000 1.061 64 G HN 0.633 nan 8.290 nan 0.000 0.545 65 K N -1.981 118.308 120.400 -0.184 0.000 2.258 65 K HA 0.507 4.827 4.320 0.001 0.000 0.236 65 K C -0.789 175.806 176.600 -0.008 0.000 1.008 65 K CA -1.068 55.126 56.287 -0.156 0.000 0.869 65 K CB 1.384 33.780 32.500 -0.174 0.000 1.171 65 K HN 0.412 nan 8.250 nan 0.000 0.447 66 F N -1.137 118.872 119.950 0.099 0.000 3.039 66 F HA -0.238 4.290 4.527 0.001 0.000 0.287 66 F C -0.339 175.520 175.800 0.099 0.000 0.956 66 F CA -0.114 57.992 58.000 0.177 0.000 0.971 66 F CB -1.665 37.465 39.000 0.217 0.000 0.943 66 F HN 0.411 nan 8.300 nan 0.000 0.766 67 C N 0.831 120.215 119.300 0.140 0.000 2.355 67 C HA 0.629 5.090 4.460 0.001 0.000 0.332 67 C C 0.711 175.707 174.990 0.009 0.000 1.255 67 C CA -0.536 58.511 59.018 0.048 0.000 1.792 67 C CB 1.408 29.116 27.740 -0.053 0.000 2.300 67 C HN 0.435 nan 8.230 nan 0.000 0.515 68 S N 3.470 119.172 115.700 0.003 0.000 2.461 68 S HA 0.501 4.971 4.470 0.001 0.000 0.322 68 S C -0.448 174.039 174.600 -0.188 0.000 1.063 68 S CA -0.190 57.875 58.200 -0.225 0.000 1.120 68 S CB 0.114 63.333 63.200 0.033 0.000 0.968 68 S HN 0.546 nan 8.310 nan 0.000 0.467 69 I N 3.191 123.463 120.570 -0.496 0.000 2.328 69 I HA 0.350 4.520 4.170 0.001 0.000 0.287 69 I C 1.157 177.198 176.117 -0.125 0.000 1.012 69 I CA -0.410 60.762 61.300 -0.213 0.000 1.195 69 I CB 1.058 38.891 38.000 -0.279 0.000 1.350 69 I HN 0.653 nan 8.210 nan 0.000 0.464 70 G N 7.471 116.286 108.800 0.024 0.000 2.716 70 G HA2 0.262 4.222 3.960 0.001 0.000 0.251 70 G HA3 0.262 4.222 3.960 0.001 0.000 0.251 70 G C -2.547 172.377 174.900 0.041 0.000 1.224 70 G CA -0.738 44.389 45.100 0.045 0.000 0.891 70 G HN 0.327 nan 8.290 nan 0.000 0.561 71 P HA 0.211 nan 4.420 nan 0.000 0.274 71 P C 0.843 178.234 177.300 0.151 0.000 1.231 71 P CA 0.931 64.030 63.100 -0.003 0.000 0.790 71 P CB 1.058 32.727 31.700 -0.052 0.000 0.951 72 G N 0.456 109.409 108.800 0.254 0.000 2.196 72 G HA2 -0.249 3.711 3.960 0.001 0.000 0.268 72 G HA3 -0.249 3.711 3.960 0.001 0.000 0.268 72 G C 0.198 175.205 174.900 0.178 0.000 0.975 72 G CA 0.148 45.364 45.100 0.193 0.000 0.648 72 G HN 0.547 nan 8.290 nan 0.000 0.538 73 V N 0.875 120.943 119.914 0.256 0.000 2.788 73 V HA 0.439 4.559 4.120 0.001 0.000 0.307 73 V C 0.934 177.098 176.094 0.116 0.000 1.069 73 V CA 1.241 63.647 62.300 0.176 0.000 1.173 73 V CB 1.396 33.351 31.823 0.220 0.000 0.925 73 V HN 0.353 nan 8.190 nan 0.000 0.492 74 T N 5.806 120.376 114.554 0.027 0.000 2.886 74 T HA 0.642 4.993 4.350 0.001 0.000 0.292 74 T C -0.591 174.057 174.700 -0.086 0.000 1.012 74 T CA -0.262 61.803 62.100 -0.059 0.000 0.982 74 T CB 1.203 70.039 68.868 -0.053 0.000 1.018 74 T HN 0.391 nan 8.240 nan 0.000 0.451 75 I N 4.067 124.535 120.570 -0.170 0.000 2.382 75 I HA 0.423 4.593 4.170 0.001 0.000 0.286 75 I C -0.532 175.479 176.117 -0.177 0.000 1.002 75 I CA -0.795 60.403 61.300 -0.170 0.000 1.135 75 I CB 1.313 39.175 38.000 -0.230 0.000 1.288 75 I HN 0.367 nan 8.210 nan 0.000 0.448 76 I N 6.615 127.122 120.570 -0.105 0.000 2.321 76 I HA 0.372 4.542 4.170 0.001 0.000 0.291 76 I C 0.231 176.313 176.117 -0.058 0.000 0.998 76 I CA -0.378 60.899 61.300 -0.038 0.000 1.227 76 I CB 1.198 39.226 38.000 0.046 0.000 1.368 76 I HN 0.490 nan 8.210 nan 0.000 0.466 77 M N 4.550 124.109 119.600 -0.069 0.000 2.531 77 M HA 0.309 4.789 4.480 0.001 0.000 0.262 77 M C 1.319 177.607 176.300 -0.020 0.000 1.168 77 M CA -0.435 54.802 55.300 -0.105 0.000 0.926 77 M CB 0.198 32.670 32.600 -0.213 0.000 1.445 77 M HN 0.360 nan 8.290 nan 0.000 0.531 78 N N 0.547 119.235 118.700 -0.019 0.000 2.571 78 N HA -0.037 4.704 4.740 0.001 0.000 0.189 78 N C 1.259 176.774 175.510 0.009 0.000 1.154 78 N CA 0.530 53.581 53.050 0.001 0.000 0.907 78 N CB -0.097 38.401 38.487 0.019 0.000 0.977 78 N HN 0.812 nan 8.380 nan 0.000 0.449 79 G N 0.211 108.990 108.800 -0.034 0.000 2.586 79 G HA2 -0.033 3.927 3.960 0.001 0.000 0.215 79 G HA3 -0.033 3.927 3.960 0.001 0.000 0.215 79 G C 1.138 176.069 174.900 0.051 0.000 1.128 79 G CA 0.664 45.752 45.100 -0.019 0.000 0.774 79 G HN 0.339 nan 8.290 nan 0.000 0.543 80 A N -0.098 122.607 122.820 -0.192 0.000 2.469 80 A HA 0.328 4.648 4.320 0.001 0.000 0.245 80 A C 0.487 178.020 177.584 -0.084 0.000 1.221 80 A CA -0.491 51.312 52.037 -0.392 0.000 0.946 80 A CB 0.189 18.546 19.000 -1.071 0.000 1.049 80 A HN 0.184 nan 8.150 nan 0.000 0.529 81 N N 1.986 120.677 118.700 -0.015 0.000 2.452 81 N HA 0.106 4.846 4.740 0.001 0.000 0.266 81 N C -0.468 175.114 175.510 0.119 0.000 1.209 81 N CA 0.508 53.585 53.050 0.046 0.000 0.929 81 N CB 0.018 38.518 38.487 0.021 0.000 1.063 81 N HN 0.476 nan 8.380 nan 0.000 0.472 82 H N 0.789 119.820 119.070 -0.064 0.000 2.505 82 H HA 0.168 4.725 4.556 0.001 0.000 0.351 82 H C 0.599 175.912 175.328 -0.024 0.000 1.151 82 H CA -0.704 55.313 56.048 -0.051 0.000 1.339 82 H CB 1.771 31.497 29.762 -0.060 0.000 1.483 82 H HN 0.364 nan 8.280 nan 0.000 0.558 83 R N 2.181 122.726 120.500 0.075 0.000 2.590 83 R HA 0.014 4.354 4.340 0.001 0.000 0.274 83 R C 0.188 176.533 176.300 0.074 0.000 1.061 83 R CA 0.257 56.392 56.100 0.057 0.000 1.081 83 R CB 0.468 30.794 30.300 0.044 0.000 0.984 83 R HN 0.713 nan 8.270 nan 0.000 0.448 84 M N 2.574 122.205 119.600 0.053 0.000 2.289 84 M HA 0.074 4.554 4.480 0.001 0.000 0.335 84 M C 0.349 176.669 176.300 0.035 0.000 0.961 84 M CA -0.299 55.028 55.300 0.045 0.000 1.018 84 M CB 0.752 33.371 32.600 0.031 0.000 1.678 84 M HN 0.608 nan 8.290 nan 0.000 0.589 85 D N 1.471 121.891 120.400 0.032 0.000 2.265 85 D HA -0.044 4.597 4.640 0.001 0.000 0.208 85 D C 1.187 177.502 176.300 0.026 0.000 0.977 85 D CA 1.432 55.447 54.000 0.025 0.000 0.871 85 D CB 0.035 40.849 40.800 0.022 0.000 0.925 85 D HN 0.448 nan 8.370 nan 0.000 0.485 86 G N 0.004 108.827 108.800 0.038 0.000 3.354 86 G HA2 0.254 4.214 3.960 0.001 0.000 0.174 86 G HA3 0.254 4.214 3.960 0.001 0.000 0.174 86 G C -0.876 174.059 174.900 0.059 0.000 1.140 86 G CA -0.004 45.120 45.100 0.040 0.000 0.897 86 G HN 0.195 nan 8.290 nan 0.000 0.685 87 S N 0.148 115.900 115.700 0.085 0.000 2.562 87 S HA 0.346 4.817 4.470 0.001 0.000 0.281 87 S C 1.509 176.185 174.600 0.126 0.000 1.333 87 S CA 0.753 59.021 58.200 0.114 0.000 1.052 87 S CB 0.865 64.171 63.200 0.177 0.000 0.884 87 S HN 0.949 nan 8.310 nan 0.000 0.506 88 T N 2.570 117.196 114.554 0.120 0.000 3.129 88 T HA 0.123 4.474 4.350 0.001 0.000 0.251 88 T C 0.331 175.147 174.700 0.194 0.000 1.117 88 T CA -0.122 62.070 62.100 0.154 0.000 1.034 88 T CB -0.473 68.462 68.868 0.112 0.000 0.968 88 T HN 0.624 nan 8.240 nan 0.000 0.526 89 Y N 4.330 124.592 120.300 -0.063 0.000 2.442 89 Y HA 0.327 4.877 4.550 0.001 0.000 0.330 89 Y C -2.144 173.561 175.900 -0.325 0.000 1.129 89 Y CA -2.566 55.383 58.100 -0.251 0.000 1.365 89 Y CB 1.045 39.134 38.460 -0.618 0.000 1.233 89 Y HN 0.036 nan 8.280 nan 0.000 0.529 90 P HA 0.093 nan 4.420 nan 0.000 0.219 90 P C 0.121 177.300 177.300 -0.202 0.000 1.832 90 P CA 0.190 63.032 63.100 -0.429 0.000 1.014 90 P CB -0.576 30.805 31.700 -0.531 0.000 1.939 91 F N 2.150 122.213 119.950 0.190 0.000 2.043 91 F HA -0.301 4.226 4.527 0.001 0.000 0.297 91 F C 2.605 178.718 175.800 0.522 0.000 1.121 91 F CA 2.024 60.297 58.000 0.456 0.000 1.199 91 F CB -1.296 37.672 39.000 -0.054 0.000 0.968 91 F HN 0.223 nan 8.300 nan 0.000 0.478 92 N N 1.533 120.512 118.700 0.466 0.000 2.182 92 N HA -0.274 4.467 4.740 0.001 0.000 0.192 92 N C 1.815 177.408 175.510 0.138 0.000 1.007 92 N CA 1.896 55.124 53.050 0.297 0.000 0.873 92 N CB -0.958 37.621 38.487 0.155 0.000 0.998 92 N HN 0.397 nan 8.380 nan 0.000 0.436 93 L N 0.185 121.370 121.223 -0.062 0.000 2.127 93 L HA -0.015 4.325 4.340 0.001 0.000 0.211 93 L C 1.559 178.214 176.870 -0.358 0.000 1.089 93 L CA 1.461 56.095 54.840 -0.343 0.000 0.757 93 L CB -0.605 41.044 42.059 -0.682 0.000 0.899 93 L HN 0.072 nan 8.230 nan 0.000 0.434 94 F N 0.065 120.110 119.950 0.159 0.000 2.797 94 F HA 0.371 4.899 4.527 0.001 0.000 0.302 94 F C 1.860 177.680 175.800 0.033 0.000 1.130 94 F CA 0.252 58.312 58.000 0.100 0.000 1.387 94 F CB -1.038 38.041 39.000 0.132 0.000 1.107 94 F HN 0.253 nan 8.300 nan 0.000 0.577 95 G N 1.147 110.071 108.800 0.207 0.000 2.581 95 G HA2 -0.407 3.553 3.960 0.001 0.000 0.291 95 G HA3 -0.407 3.553 3.960 0.001 0.000 0.291 95 G C 0.563 175.489 174.900 0.043 0.000 1.277 95 G CA 0.288 45.461 45.100 0.121 0.000 0.959 95 G HN 0.504 nan 8.290 nan 0.000 0.554 96 N N 0.184 118.874 118.700 -0.017 0.000 2.725 96 N HA -0.214 4.527 4.740 0.001 0.000 0.249 96 N C 1.432 176.903 175.510 -0.066 0.000 1.103 96 N CA 2.003 55.000 53.050 -0.088 0.000 0.707 96 N CB -1.216 37.147 38.487 -0.207 0.000 1.043 96 N HN 2.416 nan 8.380 nan 0.000 0.553 97 G N -1.225 107.607 108.800 0.054 0.000 2.339 97 G HA2 -0.267 3.693 3.960 0.001 0.000 0.209 97 G HA3 -0.267 3.693 3.960 0.001 0.000 0.209 97 G C 0.437 175.538 174.900 0.335 0.000 1.015 97 G CA 0.264 45.451 45.100 0.145 0.000 0.635 97 G HN 0.283 nan 8.290 nan 0.000 0.499 98 W N 2.213 123.607 121.300 0.156 0.000 2.595 98 W HA 0.279 4.939 4.660 0.000 0.000 0.257 98 W C 2.163 178.796 176.519 0.190 0.000 1.267 98 W CA 1.083 58.596 57.345 0.280 0.000 1.300 98 W CB -0.541 29.155 29.460 0.393 0.000 1.120 98 W HN 0.672 nan 8.180 nan 0.000 0.618 99 E N 0.545 120.922 120.200 0.295 0.000 2.187 99 E HA -0.255 4.095 4.350 0.001 0.000 0.199 99 E C 1.857 178.484 176.600 0.045 0.000 1.004 99 E CA 1.416 57.903 56.400 0.145 0.000 0.813 99 E CB -0.430 29.316 29.700 0.076 0.000 0.736 99 E HN 0.188 nan 8.360 nan 0.000 0.468 100 K N 0.415 120.782 120.400 -0.056 0.000 2.097 100 K HA -0.212 4.109 4.320 0.001 0.000 0.214 100 K C 1.467 177.855 176.600 -0.353 0.000 1.052 100 K CA 1.664 57.781 56.287 -0.283 0.000 0.932 100 K CB -0.284 31.885 32.500 -0.552 0.000 0.716 100 K HN 0.439 nan 8.250 nan 0.000 0.455 101 H N -0.353 118.753 119.070 0.061 0.000 2.566 101 H HA 0.037 4.594 4.556 0.001 0.000 0.280 101 H C 0.292 175.650 175.328 0.049 0.000 1.042 101 H CA -0.106 55.962 56.048 0.034 0.000 1.168 101 H CB -0.649 29.111 29.762 -0.002 0.000 1.340 101 H HN 0.221 nan 8.280 nan 0.000 0.597 102 M N 3.843 123.492 119.600 0.080 0.000 2.290 102 M HA 0.036 4.516 4.480 0.001 0.000 0.356 102 M C -2.071 174.254 176.300 0.042 0.000 1.448 102 M CA -0.901 54.430 55.300 0.051 0.000 0.993 102 M CB 0.546 33.154 32.600 0.013 0.000 1.934 102 M HN -0.052 nan 8.290 nan 0.000 0.461 103 P HA 0.107 nan 4.420 nan 0.000 0.271 103 P C -1.434 175.874 177.300 0.014 0.000 1.218 103 P CA 0.072 63.189 63.100 0.027 0.000 0.780 103 P CB 0.445 32.154 31.700 0.016 0.000 0.901 104 K N 1.969 122.378 120.400 0.016 0.000 2.205 104 K HA 0.222 4.542 4.320 0.001 0.000 0.279 104 K C 1.694 178.300 176.600 0.010 0.000 1.027 104 K CA -0.640 55.653 56.287 0.010 0.000 0.932 104 K CB 0.615 33.121 32.500 0.010 0.000 1.032 104 K HN 0.359 nan 8.250 nan 0.000 0.466 105 L N 1.893 123.121 121.223 0.008 0.000 2.030 105 L HA -0.329 4.011 4.340 0.001 0.000 0.222 105 L C 1.714 178.592 176.870 0.014 0.000 1.082 105 L CA 1.805 56.652 54.840 0.012 0.000 0.785 105 L CB -0.692 41.373 42.059 0.011 0.000 0.895 105 L HN 0.834 nan 8.230 nan 0.000 0.439 106 D N -0.930 119.477 120.400 0.012 0.000 2.392 106 D HA -0.176 4.464 4.640 0.001 0.000 0.228 106 D C 1.651 177.959 176.300 0.013 0.000 1.003 106 D CA 0.817 54.824 54.000 0.012 0.000 0.917 106 D CB -0.132 40.674 40.800 0.010 0.000 0.890 106 D HN 0.530 nan 8.370 nan 0.000 0.532 107 Q N -0.397 119.412 119.800 0.015 0.000 2.402 107 Q HA 0.241 4.581 4.340 0.001 0.000 0.231 107 Q C 0.549 176.561 176.000 0.020 0.000 0.888 107 Q CA -0.059 55.755 55.803 0.018 0.000 0.938 107 Q CB 0.867 29.618 28.738 0.021 0.000 1.086 107 Q HN 0.305 nan 8.270 nan 0.000 0.543 108 L N 4.011 125.245 121.223 0.019 0.000 2.331 108 L HA 0.294 4.635 4.340 0.001 0.000 0.278 108 L C -2.082 174.801 176.870 0.021 0.000 1.106 108 L CA -1.867 52.985 54.840 0.021 0.000 0.824 108 L CB 0.001 42.073 42.059 0.022 0.000 1.142 108 L HN -0.085 nan 8.230 nan 0.000 0.443 109 P HA 0.336 nan 4.420 nan 0.000 0.287 109 P C -0.800 176.510 177.300 0.016 0.000 1.281 109 P CA -0.099 63.011 63.100 0.017 0.000 0.781 109 P CB 1.327 33.036 31.700 0.015 0.000 0.903 110 I N 3.886 124.465 120.570 0.014 0.000 2.389 110 I HA 0.227 4.397 4.170 0.001 0.000 0.288 110 I C 1.293 177.414 176.117 0.006 0.000 0.999 110 I CA -0.715 60.592 61.300 0.013 0.000 1.129 110 I CB 2.158 40.170 38.000 0.019 0.000 1.288 110 I HN 0.242 nan 8.210 nan 0.000 0.444 111 K N 3.871 124.271 120.400 0.000 0.000 2.486 111 K HA 0.209 4.529 4.320 0.001 0.000 0.194 111 K C 0.794 177.391 176.600 -0.006 0.000 1.033 111 K CA 0.315 56.599 56.287 -0.005 0.000 1.004 111 K CB 0.206 32.699 32.500 -0.011 0.000 0.798 111 K HN 0.934 nan 8.250 nan 0.000 0.495 112 G N 0.717 109.515 108.800 -0.003 0.000 2.422 112 G HA2 -0.146 3.814 3.960 0.001 0.000 0.607 112 G HA3 -0.146 3.814 3.960 0.001 0.000 0.607 112 G C -1.686 173.209 174.900 -0.009 0.000 1.270 112 G CA -0.950 44.148 45.100 -0.003 0.000 0.992 112 G HN 0.054 nan 8.290 nan 0.000 0.499 113 D N 0.247 120.641 120.400 -0.010 0.000 2.329 113 D HA 0.538 5.179 4.640 0.001 0.000 0.246 113 D C 0.296 176.575 176.300 -0.036 0.000 1.111 113 D CA 0.405 54.394 54.000 -0.019 0.000 0.941 113 D CB 1.151 41.944 40.800 -0.011 0.000 1.169 113 D HN 0.375 nan 8.370 nan 0.000 0.441 114 T N 1.428 115.947 114.554 -0.057 0.000 2.749 114 T HA 0.496 4.846 4.350 0.001 0.000 0.287 114 T C 0.314 174.976 174.700 -0.063 0.000 0.970 114 T CA -0.410 61.650 62.100 -0.067 0.000 0.980 114 T CB 0.300 69.111 68.868 -0.096 0.000 0.924 114 T HN 0.142 nan 8.240 nan 0.000 0.456 115 I N 4.134 124.670 120.570 -0.056 0.000 2.418 115 I HA 0.464 4.634 4.170 0.001 0.000 0.287 115 I C -0.540 175.535 176.117 -0.070 0.000 1.008 115 I CA -0.735 60.530 61.300 -0.058 0.000 1.104 115 I CB 1.690 39.661 38.000 -0.048 0.000 1.264 115 I HN 0.474 nan 8.210 nan 0.000 0.438 116 I N 5.367 125.889 120.570 -0.080 0.000 2.355 116 I HA 0.383 4.554 4.170 0.001 0.000 0.288 116 I C 1.119 177.154 176.117 -0.137 0.000 0.999 116 I CA -0.153 61.089 61.300 -0.097 0.000 1.163 116 I CB 1.478 39.428 38.000 -0.082 0.000 1.316 116 I HN 0.698 nan 8.210 nan 0.000 0.454 117 G N 6.039 114.737 108.800 -0.170 0.000 2.466 117 G HA2 0.063 4.023 3.960 0.001 0.000 0.279 117 G HA3 0.063 4.023 3.960 0.001 0.000 0.279 117 G C -0.019 174.661 174.900 -0.366 0.000 1.410 117 G CA -0.482 44.463 45.100 -0.259 0.000 1.065 117 G HN 0.663 nan 8.290 nan 0.000 0.547 118 N N -0.453 117.860 118.700 -0.644 0.000 2.489 118 N HA 0.242 4.982 4.740 0.001 0.000 0.284 118 N C -0.457 174.615 175.510 -0.730 0.000 1.158 118 N CA -0.305 52.253 53.050 -0.821 0.000 0.965 118 N CB 1.475 39.004 38.487 -1.597 0.000 1.195 118 N HN 0.517 nan 8.380 nan 0.000 0.506 119 D N -0.340 119.837 120.400 -0.373 0.000 2.837 119 D HA -0.156 4.485 4.640 0.001 0.000 0.230 119 D C -1.157 175.103 176.300 -0.067 0.000 1.152 119 D CA 0.535 54.486 54.000 -0.081 0.000 0.736 119 D CB -0.849 39.955 40.800 0.006 0.000 1.084 119 D HN 0.197 nan 8.370 nan 0.000 0.429 120 V N 0.642 120.502 119.914 -0.089 0.000 2.481 120 V HA 0.452 4.572 4.120 0.001 0.000 0.286 120 V C 0.265 176.428 176.094 0.115 0.000 1.042 120 V CA -0.640 61.638 62.300 -0.038 0.000 0.928 120 V CB 1.393 33.152 31.823 -0.107 0.000 0.986 120 V HN 0.295 nan 8.190 nan 0.000 0.462 121 W N 6.840 128.100 121.300 -0.067 0.000 2.417 121 W HA 0.705 5.365 4.660 0.001 0.000 0.315 121 W C -0.991 175.494 176.519 -0.056 0.000 1.045 121 W CA -1.771 55.547 57.345 -0.045 0.000 1.221 121 W CB 0.949 30.407 29.460 -0.003 0.000 1.309 121 W HN 0.402 nan 8.180 nan 0.000 0.453 122 I N 7.125 127.671 120.570 -0.041 0.000 2.355 122 I HA 0.376 4.546 4.170 0.001 0.000 0.288 122 I C 1.265 177.200 176.117 -0.305 0.000 0.999 122 I CA -0.855 60.316 61.300 -0.216 0.000 1.163 122 I CB 0.943 38.892 38.000 -0.085 0.000 1.316 122 I HN 0.600 nan 8.210 nan 0.000 0.454 123 G N 5.341 113.846 108.800 -0.490 0.000 2.771 123 G HA2 0.040 4.001 3.960 0.001 0.000 0.242 123 G HA3 0.040 4.001 3.960 0.001 0.000 0.242 123 G C 0.014 174.838 174.900 -0.127 0.000 1.233 123 G CA -0.515 44.363 45.100 -0.370 0.000 0.858 123 G HN 0.757 nan 8.290 nan 0.000 0.591 124 K N -0.500 119.869 120.400 -0.052 0.000 2.219 124 K HA 0.152 4.473 4.320 0.001 0.000 0.258 124 K C -0.277 176.322 176.600 -0.001 0.000 1.008 124 K CA 0.104 56.396 56.287 0.008 0.000 0.928 124 K CB 0.549 33.066 32.500 0.027 0.000 0.983 124 K HN 0.379 nan 8.250 nan 0.000 0.484 125 D N -0.497 119.922 120.400 0.032 0.000 2.792 125 D HA -0.141 4.499 4.640 0.001 0.000 0.231 125 D C -0.619 175.681 176.300 -0.000 0.000 1.160 125 D CA 0.709 54.723 54.000 0.023 0.000 0.697 125 D CB -1.185 39.623 40.800 0.013 0.000 1.070 125 D HN 0.316 nan 8.370 nan 0.000 0.426 126 V N 0.418 120.329 119.914 -0.006 0.000 2.607 126 V HA 0.307 4.427 4.120 0.001 0.000 0.289 126 V C 0.844 176.929 176.094 -0.015 0.000 1.053 126 V CA -0.592 61.690 62.300 -0.029 0.000 0.996 126 V CB 2.148 33.938 31.823 -0.056 0.000 0.995 126 V HN -0.071 nan 8.190 nan 0.000 0.476 127 V N 6.278 126.177 119.914 -0.025 0.000 2.417 127 V HA 0.483 4.604 4.120 0.001 0.000 0.291 127 V C -0.195 175.879 176.094 -0.033 0.000 1.024 127 V CA -0.385 61.900 62.300 -0.024 0.000 0.861 127 V CB 1.611 33.422 31.823 -0.020 0.000 0.985 127 V HN 0.641 nan 8.190 nan 0.000 0.436 128 I N 5.814 126.361 120.570 -0.039 0.000 2.355 128 I HA 0.364 4.535 4.170 0.001 0.000 0.288 128 I C 0.084 176.172 176.117 -0.048 0.000 0.999 128 I CA -0.413 60.860 61.300 -0.046 0.000 1.163 128 I CB 1.480 39.449 38.000 -0.051 0.000 1.316 128 I HN 0.425 nan 8.210 nan 0.000 0.454 129 M N 7.949 127.525 119.600 -0.041 0.000 2.207 129 M HA 0.289 4.769 4.480 0.001 0.000 0.311 129 M C -2.224 174.049 176.300 -0.045 0.000 1.127 129 M CA -2.659 52.619 55.300 -0.036 0.000 1.181 129 M CB -0.710 31.871 32.600 -0.032 0.000 1.409 129 M HN 0.207 nan 8.290 nan 0.000 0.461 130 P HA 0.232 nan 4.420 nan 0.000 0.275 130 P C 0.423 177.699 177.300 -0.039 0.000 1.228 130 P CA 0.141 63.213 63.100 -0.047 0.000 0.786 130 P CB 0.505 32.182 31.700 -0.037 0.000 0.927 131 G N 0.687 109.461 108.800 -0.043 0.000 2.176 131 G HA2 -0.165 3.795 3.960 0.001 0.000 0.252 131 G HA3 -0.165 3.795 3.960 0.001 0.000 0.252 131 G C -0.123 174.758 174.900 -0.033 0.000 1.024 131 G CA -0.097 44.983 45.100 -0.032 0.000 0.755 131 G HN 0.514 nan 8.290 nan 0.000 0.507 132 V N -0.192 119.697 119.914 -0.041 0.000 2.612 132 V HA 0.702 4.823 4.120 0.001 0.000 0.301 132 V C 0.438 176.507 176.094 -0.042 0.000 1.046 132 V CA -0.258 62.018 62.300 -0.040 0.000 0.946 132 V CB 1.963 33.759 31.823 -0.044 0.000 1.003 132 V HN 0.470 nan 8.190 nan 0.000 0.459 133 K N 4.217 124.594 120.400 -0.038 0.000 2.450 133 K HA 0.648 4.968 4.320 0.001 0.000 0.257 133 K C -1.458 175.115 176.600 -0.046 0.000 0.953 133 K CA -0.430 55.833 56.287 -0.041 0.000 0.844 133 K CB 1.185 33.667 32.500 -0.030 0.000 1.103 133 K HN 0.624 nan 8.250 nan 0.000 0.429 134 I N 3.800 124.334 120.570 -0.060 0.000 2.354 134 I HA 0.337 4.508 4.170 0.001 0.000 0.292 134 I C 0.894 176.959 176.117 -0.087 0.000 0.989 134 I CA -0.982 60.276 61.300 -0.070 0.000 1.188 134 I CB 1.864 39.817 38.000 -0.079 0.000 1.342 134 I HN 0.792 nan 8.210 nan 0.000 0.457 135 G N 4.159 112.912 108.800 -0.078 0.000 2.664 135 G HA2 0.060 4.021 3.960 0.001 0.000 0.242 135 G HA3 0.060 4.021 3.960 0.001 0.000 0.242 135 G C -0.252 174.543 174.900 -0.176 0.000 1.225 135 G CA -0.438 44.609 45.100 -0.088 0.000 0.849 135 G HN 0.559 nan 8.290 nan 0.000 0.581 136 D N -0.338 119.943 120.400 -0.199 0.000 2.399 136 D HA 0.323 4.963 4.640 0.001 0.000 0.241 136 D C 1.473 177.410 176.300 -0.606 0.000 1.133 136 D CA 1.371 55.137 54.000 -0.390 0.000 0.890 136 D CB 0.949 41.581 40.800 -0.279 0.000 1.201 136 D HN 0.807 nan 8.370 nan 0.000 0.432 137 G N 0.736 109.138 108.800 -0.664 0.000 2.233 137 G HA2 -0.183 3.778 3.960 0.001 0.000 0.270 137 G HA3 -0.183 3.778 3.960 0.001 0.000 0.270 137 G C 0.460 175.034 174.900 -0.543 0.000 1.011 137 G CA 0.615 45.222 45.100 -0.821 0.000 0.762 137 G HN 0.769 nan 8.290 nan 0.000 0.511 138 A N -0.715 121.920 122.820 -0.309 0.000 2.286 138 A HA 0.803 5.124 4.320 0.001 0.000 0.286 138 A C 0.278 177.832 177.584 -0.049 0.000 1.097 138 A CA -0.360 51.585 52.037 -0.152 0.000 0.821 138 A CB 0.726 19.651 19.000 -0.125 0.000 1.076 138 A HN 0.727 nan 8.150 nan 0.000 0.490 139 I N 1.675 122.226 120.570 -0.032 0.000 2.389 139 I HA 0.308 4.479 4.170 0.001 0.000 0.288 139 I C -0.951 175.072 176.117 -0.157 0.000 0.999 139 I CA -0.643 60.639 61.300 -0.030 0.000 1.129 139 I CB 1.923 39.959 38.000 0.060 0.000 1.288 139 I HN 0.247 nan 8.210 nan 0.000 0.444 140 V N 6.121 125.883 119.914 -0.254 0.000 2.328 140 V HA 0.431 4.551 4.120 0.001 0.000 0.278 140 V C 0.688 176.566 176.094 -0.361 0.000 1.021 140 V CA -0.701 61.452 62.300 -0.246 0.000 0.838 140 V CB 1.340 33.052 31.823 -0.185 0.000 0.999 140 V HN 0.851 nan 8.190 nan 0.000 0.447 141 A N 4.592 127.239 122.820 -0.289 0.000 2.540 141 A HA 0.582 4.903 4.320 0.001 0.000 0.239 141 A C 1.014 178.455 177.584 -0.237 0.000 1.061 141 A CA 0.467 52.331 52.037 -0.288 0.000 0.758 141 A CB 0.115 19.007 19.000 -0.180 0.000 0.991 141 A HN 1.471 nan 8.150 nan 0.000 0.502 142 A N 2.727 125.405 122.820 -0.238 0.000 2.586 142 A HA 0.283 4.604 4.320 0.001 0.000 0.231 142 A C 1.170 178.695 177.584 -0.097 0.000 1.055 142 A CA 0.688 52.634 52.037 -0.151 0.000 0.756 142 A CB -0.293 18.643 19.000 -0.107 0.000 0.988 142 A HN 1.343 nan 8.150 nan 0.000 0.509 143 N N -0.683 117.977 118.700 -0.067 0.000 2.828 143 N HA -0.155 4.585 4.740 0.001 0.000 0.248 143 N C 0.050 175.529 175.510 -0.051 0.000 1.044 143 N CA 1.250 54.272 53.050 -0.046 0.000 0.851 143 N CB -1.261 37.204 38.487 -0.037 0.000 1.136 143 N HN 0.656 nan 8.380 nan 0.000 0.572 144 S N -0.217 115.442 115.700 -0.068 0.000 2.645 144 S HA 0.537 5.007 4.470 0.001 0.000 0.266 144 S C 0.519 175.089 174.600 -0.051 0.000 1.258 144 S CA -0.389 57.773 58.200 -0.064 0.000 0.990 144 S CB 2.535 65.685 63.200 -0.084 0.000 0.967 144 S HN 0.068 nan 8.310 nan 0.000 0.556 145 V N 2.353 122.240 119.914 -0.046 0.000 2.462 145 V HA 0.258 4.379 4.120 0.001 0.000 0.288 145 V C -0.737 175.332 176.094 -0.040 0.000 1.020 145 V CA -0.664 61.613 62.300 -0.038 0.000 0.857 145 V CB 1.516 33.320 31.823 -0.031 0.000 1.013 145 V HN 0.656 nan 8.190 nan 0.000 0.431 146 V N 6.222 126.110 119.914 -0.043 0.000 2.389 146 V HA 0.176 4.296 4.120 0.001 0.000 0.264 146 V C 0.995 177.067 176.094 -0.038 0.000 1.049 146 V CA 0.250 62.524 62.300 -0.044 0.000 0.932 146 V CB 1.187 32.980 31.823 -0.050 0.000 1.011 146 V HN 0.790 nan 8.190 nan 0.000 0.475 147 V N 2.139 122.033 119.914 -0.034 0.000 3.570 147 V HA 0.353 4.474 4.120 0.001 0.000 0.257 147 V C 0.520 176.597 176.094 -0.028 0.000 1.272 147 V CA 0.344 62.626 62.300 -0.030 0.000 1.079 147 V CB -0.389 31.418 31.823 -0.027 0.000 0.829 147 V HN 0.834 nan 8.190 nan 0.000 0.454 148 K N -0.182 120.201 120.400 -0.028 0.000 2.409 148 K HA 0.653 4.973 4.320 0.001 0.000 0.252 148 K C -1.479 175.105 176.600 -0.027 0.000 1.036 148 K CA -0.888 55.384 56.287 -0.025 0.000 0.871 148 K CB 0.804 33.292 32.500 -0.020 0.000 1.374 148 K HN -0.079 nan 8.250 nan 0.000 0.459 149 D N 0.348 120.734 120.400 -0.023 0.000 2.399 149 D HA 0.220 4.860 4.640 0.001 0.000 0.241 149 D C -0.521 175.764 176.300 -0.024 0.000 1.133 149 D CA 0.257 54.243 54.000 -0.024 0.000 0.890 149 D CB 0.416 41.206 40.800 -0.017 0.000 1.201 149 D HN 0.379 nan 8.370 nan 0.000 0.432 150 I N 1.337 121.890 120.570 -0.029 0.000 2.465 150 I HA 0.424 4.594 4.170 0.001 0.000 0.291 150 I C 0.137 176.241 176.117 -0.021 0.000 1.014 150 I CA -0.955 60.327 61.300 -0.029 0.000 1.093 150 I CB 1.818 39.791 38.000 -0.044 0.000 1.267 150 I HN 0.338 nan 8.210 nan 0.000 0.431 151 A N 7.688 130.505 122.820 -0.005 0.000 2.332 151 A HA 0.599 4.920 4.320 0.001 0.000 0.258 151 A C -2.449 175.148 177.584 0.022 0.000 1.087 151 A CA -1.220 50.827 52.037 0.017 0.000 0.802 151 A CB -0.331 18.690 19.000 0.034 0.000 1.042 151 A HN 0.392 nan 8.150 nan 0.000 0.489 152 P HA 0.068 nan 4.420 nan 0.000 0.267 152 P C -0.566 176.836 177.300 0.171 0.000 1.201 152 P CA 0.616 63.765 63.100 0.083 0.000 0.775 152 P CB -0.123 31.707 31.700 0.216 0.000 0.854 153 Y N -2.378 117.963 120.300 0.068 0.000 3.305 153 Y HA -0.238 4.312 4.550 0.001 0.000 0.214 153 Y C 0.670 176.545 175.900 -0.042 0.000 1.185 153 Y CA 0.418 58.544 58.100 0.043 0.000 1.326 153 Y CB -1.628 36.913 38.460 0.135 0.000 1.367 153 Y HN 0.282 nan 8.280 nan 0.000 0.588 154 M N 0.049 119.664 119.600 0.026 0.000 2.478 154 M HA 0.447 4.927 4.480 0.001 0.000 0.327 154 M C -0.271 176.006 176.300 -0.038 0.000 1.187 154 M CA -1.091 54.207 55.300 -0.004 0.000 1.022 154 M CB 1.476 34.075 32.600 -0.003 0.000 1.629 154 M HN 0.110 nan 8.290 nan 0.000 0.461 155 L N 2.127 123.324 121.223 -0.043 0.000 2.296 155 L HA 0.827 5.167 4.340 0.001 0.000 0.286 155 L C -0.743 176.093 176.870 -0.056 0.000 1.023 155 L CA -0.243 54.565 54.840 -0.053 0.000 0.812 155 L CB 0.852 42.883 42.059 -0.047 0.000 1.223 155 L HN 0.839 nan 8.230 nan 0.000 0.421 156 A N 2.832 125.607 122.820 -0.076 0.000 2.556 156 A HA 1.006 5.326 4.320 0.001 0.000 0.294 156 A C -0.560 176.971 177.584 -0.089 0.000 1.091 156 A CA 0.033 52.028 52.037 -0.070 0.000 0.704 156 A CB 1.806 20.768 19.000 -0.064 0.000 1.300 156 A HN 1.089 nan 8.150 nan 0.000 0.406 157 G N -1.310 107.446 108.800 -0.073 0.000 2.489 157 G HA2 0.830 4.790 3.960 0.001 0.000 0.291 157 G HA3 0.830 4.790 3.960 0.001 0.000 0.291 157 G C -0.172 174.693 174.900 -0.058 0.000 1.487 157 G CA 0.529 45.582 45.100 -0.078 0.000 0.795 157 G HN 2.681 nan 8.290 nan 0.000 0.513 158 G N -0.274 108.492 108.800 -0.056 0.000 2.423 158 G HA2 0.401 4.362 3.960 0.001 0.000 0.684 158 G HA3 0.401 4.362 3.960 0.001 0.000 0.684 158 G C -1.330 173.546 174.900 -0.039 0.000 1.309 158 G CA -0.068 45.007 45.100 -0.043 0.000 0.950 158 G HN 1.715 nan 8.290 nan 0.000 0.587 159 N N 1.267 119.948 118.700 -0.032 0.000 2.609 159 N HA 0.572 5.313 4.740 0.001 0.000 0.268 159 N C -1.793 173.703 175.510 -0.024 0.000 1.106 159 N CA -1.116 51.917 53.050 -0.028 0.000 0.823 159 N CB 1.324 39.796 38.487 -0.025 0.000 1.263 159 N HN 0.674 nan 8.380 nan 0.000 0.533 160 P HA 0.346 nan 4.420 nan 0.000 0.274 160 P C -0.681 176.600 177.300 -0.031 0.000 1.237 160 P CA -0.584 62.499 63.100 -0.027 0.000 0.793 160 P CB 0.722 32.407 31.700 -0.024 0.000 0.977 161 A N 2.514 125.312 122.820 -0.036 0.000 2.409 161 A HA 0.286 4.607 4.320 0.001 0.000 0.262 161 A C 0.231 177.793 177.584 -0.036 0.000 1.113 161 A CA -0.331 51.681 52.037 -0.042 0.000 0.790 161 A CB -0.423 18.546 19.000 -0.051 0.000 1.046 161 A HN 0.581 nan 8.150 nan 0.000 0.496 162 N N 1.273 119.952 118.700 -0.035 0.000 2.362 162 N HA 0.302 5.042 4.740 0.001 0.000 0.299 162 N C -0.945 174.547 175.510 -0.031 0.000 1.170 162 N CA -0.541 52.492 53.050 -0.029 0.000 0.825 162 N CB 1.546 40.019 38.487 -0.024 0.000 1.299 162 N HN 0.726 nan 8.380 nan 0.000 0.502 163 E N 0.742 120.927 120.200 -0.025 0.000 2.290 163 E HA 0.187 4.537 4.350 0.001 0.000 0.277 163 E C 0.666 177.253 176.600 -0.022 0.000 1.035 163 E CA 0.082 56.467 56.400 -0.024 0.000 0.873 163 E CB 0.859 30.550 29.700 -0.015 0.000 1.029 163 E HN 0.476 nan 8.360 nan 0.000 0.419 164 I N 2.814 123.368 120.570 -0.026 0.000 3.172 164 I HA 0.121 4.292 4.170 0.001 0.000 0.278 164 I C 0.812 176.919 176.117 -0.017 0.000 1.174 164 I CA 0.263 61.550 61.300 -0.022 0.000 1.445 164 I CB 0.317 38.300 38.000 -0.028 0.000 1.175 164 I HN 0.352 nan 8.210 nan 0.000 0.447 165 K N 0.450 120.838 120.400 -0.019 0.000 2.658 165 K HA 0.293 4.613 4.320 0.001 0.000 0.293 165 K C -1.550 175.037 176.600 -0.022 0.000 1.026 165 K CA -0.624 55.654 56.287 -0.016 0.000 0.871 165 K CB 1.621 34.111 32.500 -0.017 0.000 1.524 165 K HN -0.138 nan 8.250 nan 0.000 0.400 166 Q N 1.259 121.049 119.800 -0.018 0.000 2.227 166 Q HA 0.320 4.660 4.340 0.001 0.000 0.245 166 Q C 0.641 176.587 176.000 -0.091 0.000 0.926 166 Q CA -0.343 55.446 55.803 -0.023 0.000 0.895 166 Q CB 1.543 30.288 28.738 0.012 0.000 1.230 166 Q HN 0.474 nan 8.270 nan 0.000 0.450 167 R N 0.817 121.194 120.500 -0.205 0.000 2.100 167 R HA 0.093 4.433 4.340 0.001 0.000 0.220 167 R C -0.041 175.862 176.300 -0.662 0.000 1.091 167 R CA 0.957 56.743 56.100 -0.523 0.000 0.986 167 R CB 0.369 30.177 30.300 -0.820 0.000 0.888 167 R HN 0.392 nan 8.270 nan 0.000 0.444 168 F N -0.173 119.827 119.950 0.082 0.000 2.675 168 F HA 0.196 4.724 4.527 0.001 0.000 0.324 168 F C -0.471 175.338 175.800 0.016 0.000 1.106 168 F CA -1.921 56.098 58.000 0.031 0.000 0.970 168 F CB 0.622 39.616 39.000 -0.011 0.000 1.385 168 F HN -0.071 nan 8.300 nan 0.000 0.489 169 D N 0.018 120.550 120.400 0.219 0.000 2.399 169 D HA 0.044 4.685 4.640 0.001 0.000 0.241 169 D C 0.939 177.296 176.300 0.095 0.000 1.133 169 D CA -0.307 53.762 54.000 0.114 0.000 0.890 169 D CB 0.791 41.637 40.800 0.077 0.000 1.201 169 D HN 0.352 nan 8.370 nan 0.000 0.432 170 Q N 0.958 120.798 119.800 0.067 0.000 2.133 170 Q HA -0.247 4.094 4.340 0.001 0.000 0.208 170 Q C 1.230 177.251 176.000 0.035 0.000 0.991 170 Q CA 1.913 57.748 55.803 0.054 0.000 0.867 170 Q CB -0.624 28.140 28.738 0.043 0.000 0.911 170 Q HN 0.815 nan 8.270 nan 0.000 0.417 171 D N -1.281 119.133 120.400 0.025 0.000 2.108 171 D HA -0.140 4.500 4.640 0.001 0.000 0.190 171 D C 1.569 177.858 176.300 -0.018 0.000 0.995 171 D CA 2.396 56.399 54.000 0.004 0.000 0.834 171 D CB -0.342 40.459 40.800 0.001 0.000 0.967 171 D HN 0.280 nan 8.370 nan 0.000 0.446 172 T N 0.506 115.042 114.554 -0.030 0.000 2.665 172 T HA -0.179 4.172 4.350 0.001 0.000 0.268 172 T C 2.189 176.811 174.700 -0.130 0.000 1.035 172 T CA 1.572 63.611 62.100 -0.102 0.000 1.151 172 T CB -0.448 68.335 68.868 -0.142 0.000 0.862 172 T HN 0.224 nan 8.240 nan 0.000 0.438 173 I N 1.311 121.844 120.570 -0.060 0.000 2.208 173 I HA -0.224 3.947 4.170 0.001 0.000 0.245 173 I C 2.362 178.447 176.117 -0.053 0.000 1.097 173 I CA 1.433 62.671 61.300 -0.104 0.000 1.363 173 I CB -0.543 37.481 38.000 0.040 0.000 1.051 173 I HN 0.332 nan 8.210 nan 0.000 0.413 174 N N 0.025 118.720 118.700 -0.008 0.000 2.149 174 N HA -0.223 4.517 4.740 0.001 0.000 0.188 174 N C 1.858 177.364 175.510 -0.006 0.000 1.019 174 N CA 1.048 54.105 53.050 0.011 0.000 0.857 174 N CB 0.016 38.512 38.487 0.014 0.000 0.997 174 N HN 0.456 nan 8.380 nan 0.000 0.426 175 Q N 0.578 120.354 119.800 -0.040 0.000 2.020 175 Q HA -0.070 4.270 4.340 0.001 0.000 0.198 175 Q C 2.257 178.221 176.000 -0.061 0.000 0.974 175 Q CA 0.887 56.663 55.803 -0.046 0.000 0.829 175 Q CB -0.283 28.418 28.738 -0.062 0.000 0.894 175 Q HN 0.408 nan 8.270 nan 0.000 0.433 176 L N 0.873 122.030 121.223 -0.111 0.000 2.043 176 L HA -0.228 4.113 4.340 0.001 0.000 0.212 176 L C 2.395 179.237 176.870 -0.046 0.000 1.075 176 L CA 1.065 55.844 54.840 -0.102 0.000 0.752 176 L CB -0.569 41.394 42.059 -0.161 0.000 0.891 176 L HN 0.214 nan 8.230 nan 0.000 0.432 177 L N -0.700 120.562 121.223 0.064 0.000 2.353 177 L HA -0.199 4.142 4.340 0.001 0.000 0.220 177 L C 2.091 179.001 176.870 0.065 0.000 1.133 177 L CA 0.749 55.688 54.840 0.165 0.000 0.798 177 L CB -0.457 41.715 42.059 0.188 0.000 0.922 177 L HN 0.342 nan 8.230 nan 0.000 0.445 178 D N 0.172 120.577 120.400 0.007 0.000 2.197 178 D HA -0.034 4.606 4.640 0.001 0.000 0.212 178 D C 2.221 178.506 176.300 -0.025 0.000 0.963 178 D CA 0.806 54.809 54.000 0.005 0.000 0.864 178 D CB 0.326 41.133 40.800 0.011 0.000 1.009 178 D HN 0.177 nan 8.370 nan 0.000 0.479 179 I N 0.906 121.437 120.570 -0.065 0.000 2.252 179 I HA -0.163 4.007 4.170 0.001 0.000 0.245 179 I C 0.477 176.432 176.117 -0.269 0.000 1.102 179 I CA 0.795 62.067 61.300 -0.047 0.000 1.385 179 I CB -0.063 37.931 38.000 -0.011 0.000 1.064 179 I HN -0.052 nan 8.210 nan 0.000 0.414 180 K N 1.135 121.121 120.400 -0.690 0.000 3.653 180 K HA -0.219 4.101 4.320 0.001 0.000 0.275 180 K C 0.649 176.291 176.600 -1.597 0.000 0.962 180 K CA 0.514 55.941 56.287 -1.434 0.000 0.773 180 K CB -1.708 30.422 32.500 -0.617 0.000 1.463 180 K HN 0.701 nan 8.250 nan 0.000 0.450 181 W N 0.304 120.588 121.300 -1.692 0.000 2.350 181 W HA -0.225 4.435 4.660 0.001 0.000 0.289 181 W C 1.093 176.792 176.519 -1.367 0.000 1.215 181 W CA 1.362 57.425 57.345 -2.138 0.000 1.236 181 W CB -1.107 27.397 29.460 -1.594 0.000 1.130 181 W HN 0.591 nan 8.180 nan 0.000 0.541 182 W N 1.855 122.443 121.300 -1.187 0.000 2.848 182 W HA 0.069 4.729 4.660 0.000 0.000 0.241 182 W C 0.963 177.362 176.519 -0.200 0.000 1.289 182 W CA 0.568 57.417 57.345 -0.826 0.000 1.396 182 W CB -1.800 27.083 29.460 -0.963 0.000 1.138 182 W HN -0.219 nan 8.180 nan 0.000 0.677 183 N N -0.662 117.920 118.700 -0.197 0.000 2.236 183 N HA 0.002 4.742 4.740 0.001 0.000 0.196 183 N C -0.265 175.414 175.510 0.281 0.000 1.114 183 N CA -0.002 53.120 53.050 0.120 0.000 0.859 183 N CB -0.184 38.359 38.487 0.093 0.000 0.982 183 N HN 0.015 nan 8.380 nan 0.000 0.493 184 W N 1.925 123.292 121.300 0.112 0.000 2.283 184 W HA 0.403 5.063 4.660 0.000 0.000 0.341 184 W C -1.925 174.679 176.519 0.143 0.000 1.206 184 W CA -2.654 54.752 57.345 0.103 0.000 1.294 184 W CB -1.049 28.462 29.460 0.085 0.000 1.154 184 W HN -0.122 nan 8.180 nan 0.000 0.613 185 P HA 0.045 nan 4.420 nan 0.000 0.269 185 P C 1.147 178.606 177.300 0.266 0.000 1.209 185 P CA 0.029 63.276 63.100 0.244 0.000 0.776 185 P CB 0.816 32.607 31.700 0.152 0.000 0.876 186 I N 1.527 122.248 120.570 0.251 0.000 2.454 186 I HA -0.279 3.892 4.170 0.001 0.000 0.254 186 I C 0.791 177.001 176.117 0.155 0.000 1.156 186 I CA 1.639 63.074 61.300 0.226 0.000 1.433 186 I CB -0.111 38.031 38.000 0.237 0.000 1.082 186 I HN 0.339 nan 8.210 nan 0.000 0.432 187 D N 0.747 121.224 120.400 0.127 0.000 2.182 187 D HA -0.222 4.418 4.640 0.001 0.000 0.201 187 D C 2.098 178.443 176.300 0.075 0.000 0.986 187 D CA 1.460 55.510 54.000 0.084 0.000 0.847 187 D CB -0.034 40.804 40.800 0.062 0.000 0.942 187 D HN 0.398 nan 8.370 nan 0.000 0.467 188 I N 0.189 120.821 120.570 0.103 0.000 2.188 188 I HA -0.136 4.034 4.170 0.001 0.000 0.237 188 I C 2.289 178.504 176.117 0.164 0.000 1.073 188 I CA 0.577 61.931 61.300 0.090 0.000 1.359 188 I CB -0.296 37.734 38.000 0.050 0.000 1.083 188 I HN -0.018 nan 8.210 nan 0.000 0.412 189 I N 1.280 122.018 120.570 0.280 0.000 2.181 189 I HA -0.404 3.766 4.170 0.001 0.000 0.247 189 I C 2.351 178.500 176.117 0.053 0.000 1.081 189 I CA 1.428 62.858 61.300 0.218 0.000 1.340 189 I CB -0.574 37.530 38.000 0.174 0.000 1.036 189 I HN 0.377 nan 8.210 nan 0.000 0.417 190 N N 0.998 119.731 118.700 0.054 0.000 2.258 190 N HA -0.196 4.544 4.740 0.001 0.000 0.187 190 N C 0.622 176.129 175.510 -0.005 0.000 1.012 190 N CA 1.251 54.309 53.050 0.014 0.000 0.870 190 N CB -0.030 38.478 38.487 0.035 0.000 0.977 190 N HN 0.560 nan 8.380 nan 0.000 0.434 191 E N -0.396 119.807 120.200 0.005 0.000 2.651 191 E HA 0.208 4.559 4.350 0.001 0.000 0.213 191 E C -0.218 176.370 176.600 -0.021 0.000 1.028 191 E CA -0.153 56.239 56.400 -0.012 0.000 1.183 191 E CB 0.294 29.988 29.700 -0.010 0.000 1.188 191 E HN 0.261 nan 8.360 nan 0.000 0.444 192 N N 0.148 118.824 118.700 -0.039 0.000 1.997 192 N HA 0.122 4.863 4.740 0.001 0.000 0.225 192 N C 1.175 176.585 175.510 -0.166 0.000 1.383 192 N CA 0.046 53.057 53.050 -0.064 0.000 0.770 192 N CB 0.644 39.146 38.487 0.026 0.000 1.178 192 N HN 0.126 nan 8.380 nan 0.000 0.515 193 I N 1.513 121.981 120.570 -0.170 0.000 2.194 193 I HA -0.281 3.889 4.170 0.001 0.000 0.246 193 I C 1.653 177.641 176.117 -0.215 0.000 1.093 193 I CA 1.569 62.728 61.300 -0.235 0.000 1.355 193 I CB -0.026 37.877 38.000 -0.161 0.000 1.046 193 I HN 0.038 nan 8.210 nan 0.000 0.413 194 D N 0.734 121.046 120.400 -0.147 0.000 2.144 194 D HA -0.151 4.490 4.640 0.001 0.000 0.200 194 D C 2.020 178.236 176.300 -0.140 0.000 0.978 194 D CA 1.208 55.134 54.000 -0.123 0.000 0.833 194 D CB -0.075 40.675 40.800 -0.085 0.000 0.961 194 D HN 0.323 nan 8.370 nan 0.000 0.470 195 K N 0.006 120.316 120.400 -0.149 0.000 2.432 195 K HA 0.113 4.434 4.320 0.001 0.000 0.196 195 K C 1.888 178.350 176.600 -0.230 0.000 1.038 195 K CA 0.119 56.316 56.287 -0.149 0.000 0.986 195 K CB 0.405 32.841 32.500 -0.107 0.000 0.782 195 K HN 0.132 nan 8.250 nan 0.000 0.485 196 I N -0.056 120.313 120.570 -0.336 0.000 2.867 196 I HA -0.110 4.060 4.170 0.001 0.000 0.265 196 I C 1.495 177.393 176.117 -0.365 0.000 1.162 196 I CA 0.544 61.520 61.300 -0.540 0.000 1.471 196 I CB 0.235 37.650 38.000 -0.975 0.000 1.123 196 I HN 0.052 nan 8.210 nan 0.000 0.440 197 L N 0.877 121.943 121.223 -0.261 0.000 2.395 197 L HA -0.115 4.225 4.340 0.001 0.000 0.218 197 L C 1.210 178.024 176.870 -0.094 0.000 1.130 197 L CA 0.836 55.585 54.840 -0.152 0.000 0.826 197 L CB -0.305 41.678 42.059 -0.126 0.000 0.941 197 L HN 0.401 nan 8.230 nan 0.000 0.451 198 D N -3.381 116.950 120.400 -0.115 0.000 2.479 198 D HA -0.033 4.607 4.640 0.001 0.000 0.218 198 D C 0.550 176.779 176.300 -0.118 0.000 1.177 198 D CA -0.278 53.671 54.000 -0.085 0.000 0.830 198 D CB -0.131 40.627 40.800 -0.072 0.000 1.014 198 D HN -0.087 nan 8.370 nan 0.000 0.503 199 N N -0.104 118.498 118.700 -0.164 0.000 2.778 199 N HA -0.227 4.513 4.740 0.001 0.000 0.249 199 N C 0.881 176.278 175.510 -0.189 0.000 1.069 199 N CA 1.156 54.071 53.050 -0.225 0.000 0.831 199 N CB -1.620 36.660 38.487 -0.346 0.000 1.142 199 N HN 0.444 nan 8.380 nan 0.000 0.573 200 S N -1.881 113.733 115.700 -0.144 0.000 2.527 200 S HA 0.070 4.541 4.470 0.001 0.000 0.222 200 S C 1.901 176.445 174.600 -0.093 0.000 0.985 200 S CA 0.629 58.764 58.200 -0.108 0.000 0.921 200 S CB -0.166 62.983 63.200 -0.085 0.000 0.772 200 S HN 0.281 nan 8.310 nan 0.000 0.529 201 I N 1.662 122.167 120.570 -0.109 0.000 2.908 201 I HA 0.020 4.191 4.170 0.001 0.000 0.271 201 I C 1.757 177.857 176.117 -0.028 0.000 1.275 201 I CA 0.798 62.062 61.300 -0.060 0.000 1.446 201 I CB -1.393 36.546 38.000 -0.103 0.000 1.092 201 I HN 0.583 nan 8.210 nan 0.000 0.482 202 I N -0.781 119.749 120.570 -0.067 0.000 2.761 202 I HA -0.080 4.090 4.170 0.001 0.000 0.261 202 I C 2.674 178.769 176.117 -0.037 0.000 1.198 202 I CA 0.988 62.255 61.300 -0.055 0.000 1.482 202 I CB -0.474 37.469 38.000 -0.095 0.000 1.100 202 I HN 0.136 nan 8.210 nan 0.000 0.445 203 R N 0.031 120.507 120.500 -0.041 0.000 2.189 203 R HA 0.002 4.342 4.340 0.001 0.000 0.203 203 R C 1.987 178.273 176.300 -0.024 0.000 1.012 203 R CA 0.437 56.517 56.100 -0.033 0.000 1.015 203 R CB 0.271 30.548 30.300 -0.038 0.000 0.938 203 R HN 0.226 nan 8.270 nan 0.000 0.472 204 E N 0.655 120.843 120.200 -0.021 0.000 2.011 204 E HA -0.075 4.276 4.350 0.001 0.000 0.191 204 E C 2.390 178.982 176.600 -0.013 0.000 0.979 204 E CA 1.308 57.697 56.400 -0.020 0.000 0.822 204 E CB -0.926 28.763 29.700 -0.019 0.000 0.782 204 E HN 0.174 nan 8.360 nan 0.000 0.459 205 V N 3.234 123.157 119.914 0.015 0.000 2.222 205 V HA -0.259 3.861 4.120 0.001 0.000 0.252 205 V C 2.258 178.361 176.094 0.015 0.000 1.060 205 V CA 3.485 65.805 62.300 0.032 0.000 1.027 205 V CB -1.551 30.369 31.823 0.162 0.000 0.644 205 V HN 0.174 nan 8.190 nan 0.000 0.448 206 I N 0.000 120.582 120.570 0.020 0.000 2.984 206 I HA 0.000 4.170 4.170 0.001 0.000 0.288 206 I CA 0.000 61.303 61.300 0.006 0.000 1.566 206 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494